Published April 29, 2026
| Version v1.0
Dataset
Open
TSBZOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of TSBZOX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.9 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.141 |
| E(S2) SA-CASSCF / eV | 5.77 |
| E(T1) SA-CASSCF / eV | 3.403 |
| E(T2) SA-CASSCF / eV | 4.13 |
| f(S1) SA-CASSCF | 0.981860559 |
| f(S2) SA-CASSCF | 0.671115809 |
| E(S1) SC-NEVPT2 / eV | 3.464 |
| E(S2) SC-NEVPT2 / eV | 4.127 |
| E(T1) SC-NEVPT2 / eV | 3.142 |
| E(T2) SC-NEVPT2 / eV | 3.568 |
| f(S1) SC-NEVPT2 | 0.661461332 |
| f(S2) SC-NEVPT2 | 0.47995834 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TSBZOX |
| SMILES | Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C1=Nc2ccccc2C(=O)O1)N(=O)=O |
| InChI | InChI=1S/C21H15N3O6S/c1-13-6-9-15(10-7-13)31(28,29)23-19-12-14(24(26)27)8-11-16(19)20-22-18-5-3-2-4-17(18)21(25)30-20/h2-12,23H,1H3 |
| Molecular Formula | C21 H15 N3 O6 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TSBZOX&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |